tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate

C16H21NO2 — CID 170045700

IUPACtert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCc1ccc(CCC2=NC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-11-5-7-12(8-6-11)9-10-13-14(17-13)15(18)19-16(2,3)4/h5-8,14H,9-10H2,1-4H3
InChIKeyKYMNJTRLCPOXJT-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate

tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate (PubChem CID 170045700) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
PubChem CID170045700
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
SMILESCc1ccc(CCC2=NC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-11-5-7-12(8-6-11)9-10-13-14(17-13)15(18)19-16(2,3)4/h5-8,14H,9-10H2,1-4H3
InChIKeyKYMNJTRLCPOXJT-UHFFFAOYSA-N
XLogP3.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045704
propan-2-yl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045705
ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
CID 162377131
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[(4-methylphenyl)methyl]-N-trimethylsilylcarbamate
CID 102250527
4-methylheptan-4-yl 3-(4-methylphenyl)propanoate
CID 145294080
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
CID 167592511
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate (CID 170045700) is tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate is Cc1ccc(CCC2=NC2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
The InChIKey is KYMNJTRLCPOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-5-7-12(8-6-11)9-10-13-14(17-13)15(18)19-16(2,3)4/h5-8,14H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate?
tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate is sourced from PubChem (CID 170045700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).